tert-butyl N-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazol-5-yl]carbamate

C28H33ClFN5O5 — CID 130299767

IUPACtert-butyl N-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazol-5-yl]carbamate
SMILESCC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C(C)C)c2ccc(NC(=O)OC(C)(C)C)cc12
InChIInChI=1S/C28H33ClFN5O5/c1-16(2)34(14-23(37)31-13-18-8-7-9-21(29)25(18)30)24(38)15-35-22-11-10-19(32-27(39)40-28(4,5)6)12-20(22)26(33-35)17(3)36/h7-12,16H,13-15H2,1-6H3,(H,31,37)(H,32,39)
InChIKeyQQJUADLJEODELY-UHFFFAOYSA-N
MW574.05 g/mol
LogP4.93
Rot. Bonds9

About tert-butyl N-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazol-5-yl]carbamate

tert-butyl N-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazol-5-yl]carbamate (PubChem CID 130299767) has the molecular formula C28H33ClFN5O5 and a molecular weight of 574.05 g/mol. Its IUPAC name is tert-butyl N-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazol-5-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazol-5-yl]carbamate
PubChem CID130299767
Molecular FormulaC28H33ClFN5O5
Molecular Weight574.05 g/mol
Exact Mass573.22
IUPAC Nametert-butyl N-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazol-5-yl]carbamate
SMILESCC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C(C)C)c2ccc(NC(=O)OC(C)(C)C)cc12
InChIInChI=1S/C28H33ClFN5O5/c1-16(2)34(14-23(37)31-13-18-8-7-9-21(29)25(18)30)24(38)15-35-22-11-10-19(32-27(39)40-28(4,5)6)12-20(22)26(33-35)17(3)36/h7-12,16H,13-15H2,1-6H3,(H,31,37)(H,32,39)
InChIKeyQQJUADLJEODELY-UHFFFAOYSA-N
XLogP4.93
TPSA122.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.05
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazol-5-yl]carbamate?
The IUPAC name of tert-butyl N-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazol-5-yl]carbamate (CID 130299767) is tert-butyl N-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazol-5-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazol-5-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazol-5-yl]carbamate is CC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C(C)C)c2ccc(NC(=O)OC(C)(C)C)cc12.
What is the InChIKey of tert-butyl N-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazol-5-yl]carbamate?
The InChIKey is QQJUADLJEODELY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClFN5O5/c1-16(2)34(14-23(37)31-13-18-8-7-9-21(29)25(18)30)24(38)15-35-22-11-10-19(32-27(39)40-28(4,5)6)12-20(22)26(33-35)17(3)36/h7-12,16H,13-15H2,1-6H3,(H,31,37)(H,32,39).
What are the key properties of tert-butyl N-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazol-5-yl]carbamate?
tert-butyl N-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazol-5-yl]carbamate has a molecular weight of 574.05 g/mol, XLogP of 4.93, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-acetyl-1-[2-[[2-[(3-chloro-2-fluorophenyl)methylamino]-2-oxoethyl]-propan-2-ylamino]-2-oxoethyl]indazol-5-yl]carbamate is sourced from PubChem (CID 130299767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).